(4S)-1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-3,3,4-trimethylpiperidin-4-ol

• ChemBase编号: 509784
• 分子式: C19H27ClN2O2
• 平均质量: 350.88288
• 单一同位素质量: 350.17610579
• SMILES: N1(C(=O)c2cc(c(N3CCCC3)cc2)Cl)CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)N1CCCC1)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C19H27ClN2O2/c1-18(2)13-22(11-8-19(18,3)24)17(23)14-6-7-16(15(20)12-14)21-9-4-5-10-21/h6-7,12,24H,4-5,8-11,13H2,1-3H3/t19-/m0/s1
• InChIKey: IEOONRPPSDLRLJ-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-3,3,4-trimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-3,3,4-trimethylpiperidin-4-ol
• 别名: (4S*)-1-(3-chloro-4-pyrrolidin-1-ylbenzoyl)-3,3,4-trimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.5038805
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9594297
• LogD (pH = 7.4): 2.9594355
• Log P: 2.9594357
• 摩尔折射率: 98.826 cm^3
• 极化性: 37.439087 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.52
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2